[1-(2,3-dihydroxypropyl)-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-2-yl]-morpholin-4-ylmethanone

C27H26F4N4O5 — CID 59437273

About [1-(2,3-dihydroxypropyl)-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-2-yl]-morpholin-4-ylmethanone

[1-(2,3-dihydroxypropyl)-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-2-yl]-morpholin-4-ylmethanone (PubChem CID 59437273) has the molecular formula C27H26F4N4O5 and a molecular weight of 562.52 g/mol. Its IUPAC name is [1-(2,3-dihydroxypropyl)-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [1-(2,3-dihydroxypropyl)-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-2-yl]-morpholin-4-ylmethanone
• PubChem CID: 59437273
• Molecular Formula: C27H26F4N4O5
• Molecular Weight: 562.52 g/mol
• Exact Mass: 562.18
• IUPAC Name: [1-(2,3-dihydroxypropyl)-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-2-yl]-morpholin-4-ylmethanone
• SMILES: O=C(c1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)cn1CC(O)CO)N1CCOCC1
• InChI: InChI=1S/C27H26F4N4O5/c28-20-2-4-21(5-3-20)35-23-6-1-18(11-17(23)13-32-35)26(39,27(29,30)31)19-12-24(34(14-19)15-22(37)16-36)25(38)33-7-9-40-10-8-33/h1-6,11-14,22,36-37,39H,7-10,15-16H2
• InChIKey: UXUJGRNKNNKRMI-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 112.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.52
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydroxypropyl)-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-2-yl]-morpholin-4-ylmethanone?

The IUPAC name of [1-(2,3-dihydroxypropyl)-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-2-yl]-morpholin-4-ylmethanone (CID 59437273) is [1-(2,3-dihydroxypropyl)-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-2-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [1-(2,3-dihydroxypropyl)-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-2-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [1-(2,3-dihydroxypropyl)-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-2-yl]-morpholin-4-ylmethanone is O=C(c1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)cn1CC(O)CO)N1CCOCC1.

What is the InChIKey of [1-(2,3-dihydroxypropyl)-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-2-yl]-morpholin-4-ylmethanone?

The InChIKey is UXUJGRNKNNKRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O5/c28-20-2-4-21(5-3-20)35-23-6-1-18(11-17(23)13-32-35)26(39,27(29,30)31)19-12-24(34(14-19)15-22(37)16-36)25(38)33-7-9-40-10-8-33/h1-6,11-14,22,36-37,39H,7-10,15-16H2.

What are the key properties of [1-(2,3-dihydroxypropyl)-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-2-yl]-morpholin-4-ylmethanone?

[1-(2,3-dihydroxypropyl)-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-2-yl]-morpholin-4-ylmethanone has a molecular weight of 562.52 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,3-dihydroxypropyl)-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 59437273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).